[gmx-users] Fwd: problem with g_velacc

Viswanadham Sridhara muta.mestri at gmail.com
Thu Dec 29 11:42:29 CET 2005

Just found my mistake, I am extracting velocities once in 100 frames I
gather the co-ordinates of the atoms in the simulation, and for calculating
mean square displacement, one needs the co-ordinates, while the g_velacc
function obviously needs velocities.
Please ignore my last email..........

---------- Forwarded message ----------
From: Viswanadham Sridhara <muta.mestri at gmail.com>
Date: Dec 29, 2005 5:39 AM
Subject: problem with g_velacc
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

Hi everyone,
I am trying to find velocity autocorrelation function using g_velacc
When i give g_velacc -f *.trr -s *.tpr -o 1.xvg, it is reading once every
100 frames, but when i try to calculate density using g_density then it is
reading every frame. I checked with g_msd and it works well too.........
The original file has 400 frames, and g_velacc is reading only  4 frames, I
think it should read half of the trajectory which should be 200 frames.
Please correct me if i am wrong.....Am I doing something wrong here?

Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".

Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
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